[gmx-users] Regarding g_enemat

bipin singh bipinelmat at gmail.com
Wed Apr 13 21:03:54 CEST 2011


I am using g_enemat to calculate the energy matrix from the energy
file(edr file) and I am supplying Protein as a group in -groups
The command I am supplied is as follows:

g_enemat -f file.edr -groups groups.dat -emat emat.xpm -etot
energy.xvg -temp 328 -nocoul -nolj -nomean

but I am getting the following error
Read 1 groups
group 0WARNING! could not find group (null):Protein-Protein (0,0)in energy file

As written in the manual:
"Energy groups with names like ’Coul-SR:Protein-SOL’ and
’LJ:Protein-SOL’ are expected in the energy
But I am not clear how to get these terms in energy file.....

The energy file I am supplying is from a 100 ns md simulation.

Bipin Singh

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